2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C21H17BrFN5O — CID 66823542

IUPAC2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc3c(N)nc(-c4ccc(F)c(Br)c4)nc3cn2)cc1
InChIInChI=1S/C21H17BrFN5O/c1-29-14-5-2-12(3-6-14)10-25-19-9-15-18(11-26-19)27-21(28-20(15)24)13-4-7-17(23)16(22)8-13/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyCZJTUXKXYJOTJR-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.80
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine

2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 66823542) has the molecular formula C21H17BrFN5O and a molecular weight of 454.30 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID66823542
Molecular FormulaC21H17BrFN5O
Molecular Weight454.30 g/mol
Exact Mass453.06
IUPAC Name2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc3c(N)nc(-c4ccc(F)c(Br)c4)nc3cn2)cc1
InChIInChI=1S/C21H17BrFN5O/c1-29-14-5-2-12(3-6-14)10-25-19-9-15-18(11-26-19)27-21(28-20(15)24)13-4-7-17(23)16(22)8-13/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyCZJTUXKXYJOTJR-UHFFFAOYSA-N
XLogP4.80
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 66823542) is 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is COc1ccc(CNc2cc3c(N)nc(-c4ccc(F)c(Br)c4)nc3cn2)cc1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is CZJTUXKXYJOTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O/c1-29-14-5-2-12(3-6-14)10-25-19-9-15-18(11-26-19)27-21(28-20(15)24)13-4-7-17(23)16(22)8-13/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 454.30 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 66823542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).